cloransulam-methyl_CONF159_gas

Title:	cloransulam-methyl_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430676
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF159_gas
Cl	4.274011	1.883169	0.627006
S	1.398891	0.394083	2.231225
F	-4.940271	-2.065410	-0.565651
O	-2.755859	1.879913	-0.882427
O	1.442211	-0.262458	3.509586
O	1.591409	1.805481	2.050364
O	0.148731	-2.345224	-1.502555
O	1.635438	-2.848291	0.083011
N	-1.867029	0.227560	0.350396
N	2.482051	-0.420147	1.252358
N	-0.777996	0.909366	0.731611
N	-0.767719	-1.181023	1.609423
N	-3.866889	-0.119016	-0.735486
C	-0.176610	0.017956	1.477153
C	-1.856501	-1.042391	0.888458
C	2.542353	-0.064598	-0.109238
C	1.853000	-0.790909	-1.094165
C	-2.876410	0.661321	-0.451343
C	3.288858	1.047735	-0.499347
C	-2.938968	-1.891513	0.592729
C	1.873837	-0.369417	-2.418178
C	3.299887	1.462326	-1.823429
C	-3.883966	-1.350344	-0.221036
C	2.585054	0.762023	-2.776837
C	1.213823	-2.091551	-0.751704
C	-3.802397	2.411706	-1.714765
C	-3.437954	3.837669	-2.040257
C	-0.466073	-3.617611	-1.322432
H	2.474207	-1.420410	1.430175
H	-3.002913	-2.886946	1.002167
H	1.345927	-0.934626	-3.172790
H	3.883493	2.328879	-2.100967
H	2.603145	1.087843	-3.807716
H	-3.889036	1.800908	-2.615300
H	-4.752277	2.349985	-1.180524
H	-3.360765	4.446907	-1.141035
H	-2.493575	3.897966	-2.579298
H	-4.214134	4.268003	-2.672149
H	-0.748919	-3.780138	-0.283366
H	0.197813	-4.424189	-1.635019
H	-1.353229	-3.611666	-1.949198

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.713811
S2	O6	1.435903
S2	C14	1.786701
S2	O5	1.437752
S2	N10	1.671642
F3	C23	1.321310
O4	C18	1.298204
O4	C26	1.439039
O7	C28	1.424569
O7	C25	1.327610
O8	C25	1.202981
N9	C18	1.360068
N9	C15	1.379274
N9	N11	1.340215
N10	C16	1.408544
N10	H29	1.015976
N11	C14	1.308476
N12	C15	1.313185
N12	C14	1.343300
N13	C18	1.292560
N13	C23	1.334586
C15	C20	1.407195
C16	C19	1.395256
C16	C17	1.404570
C17	C25	1.489126
C17	C21	1.389640
C19	C22	1.387516
C20	H30	1.078246
C20	C23	1.359448
C21	H31	1.080551
C21	C24	1.383699
C22	H32	1.080989
C22	C24	1.382171
C24	H33	1.081294
C26	H35	1.091556
C26	C27	1.507360
C26	H34	1.091579
C27	H37	1.089060
C27	H38	1.089463
C27	H36	1.088912
C28	H40	1.090423
C28	H41	1.086240
C28	H39	1.089071

Total SCF energy

	Value	Units
Total Energy	-2187.67066965	Eh
Nuclear Repulsion	3233.95621113	Eh
Electronic Energy	-5421.62688078	Eh
One Electron Energy	-9436.71199880	Eh
Two Electron Energy	4015.08511802	Eh
Potential Energy	-4368.73695169	Eh
Kinetic Energy	2181.06628204	Eh
Virial Ratio	2.00302805
Dispersion correction	-0.024871558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18276	12.32921	-1.85355
y	2.40066	-2.49084	-0.09017
z	-20.01807	16.92025	-3.09782
μ [Debye]			9.17876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67066965	Eh
Final Single Point Energy	-2187.69554121
Nuclear Repulsion	3233.95621113	Eh
Dispersion correction	-0.024871558	Eh

Report data

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